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Search term: MF = 'C_{24}H_{22}O_{2}'
ChemSpider 2D Image | 3,3'-Dimethoxy-2,2'-dimethyl-1,1'-binaphthalene | C24H22O2

3,3'-Dimethoxy-2,2'-dimethyl-1,1'-binaphthalene

  • Molecular FormulaC24H22O2
  • Average mass342.430 Da
  • Monoisotopic mass342.161987 Da
  • ChemSpider ID19071166

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,1'-Binaphthalene, 3,3'-dimethoxy-2,2'-dimethyl- [ACD/Index Name]
3,3'-Diméthoxy-2,2'-diméthyl-1,1'-binaphtalène [French] [ACD/IUPAC Name]
3,3'-Dimethoxy-2,2'-dimethyl-1,1'-binaphthalene [ACD/IUPAC Name]
3,3'-Dimethoxy-2,2'-dimethyl-1,1'-binaphthalin [German] [ACD/IUPAC Name]
(R)-3,3'-Dimethoxy-2,2'-dimethyl-1,1'-binaphthalene
1417714-04-5 [RN]
MFCD29918523
NS-00053

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.0 g/cm3
Boiling Point: 446.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±0.0 kJ/mol
Flash Point: 159.6±0.0 °C
Index of Refraction: 1.641
Molar Refractivity: 109.5±0.0 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.89
ACD/LogD (pH 5.5): 6.89
ACD/BCF (pH 5.5): 101124.99
ACD/KOC (pH 5.5): 133062.70
ACD/LogD (pH 7.4): 6.89
ACD/BCF (pH 7.4): 101124.99
ACD/KOC (pH 7.4): 133062.70
Polar Surface Area: 18 Å2
Polarizability: 43.4±0.0 10-24cm3
Surface Tension: 42.9±0.0 dyne/cm
Molar Volume: 303.5±0.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  7.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93E-010  (Modified Grain method)
    Subcooled liquid VP: 3.26E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0002739
       log Kow used: 7.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00013693 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-008  atm-m3/mole
   Group Method:   1.54E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.465E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.37  (KowWin est)
  Log Kaw used:  -6.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.533
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9577
   Biowin2 (Non-Linear Model)     :   0.9781
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1765  (months      )
   Biowin4 (Primary Survey Model) :   3.3709  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2498
   Biowin6 (MITI Non-Linear Model):   0.0542
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6649
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.35E-006 Pa (3.26E-008 mm Hg)
  Log Koa (Koawin est  ): 13.533
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.69 
       Octanol/air (Koa) model:  8.38 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.9312 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.159E+006
      Log Koc:  6.064 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.309 (BCF = 2.039e+004)
       log Kow used: 7.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      705.4  hours   (29.39 days)
    Half-Life from Model Lake :       7851  hours   (327.1 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0121          1.27         1000       
   Water     1.46            1.44e+003    1000       
   Soil      30.8            2.88e+003    1000       
   Sediment  67.7            1.3e+004     0          
     Persistence Time: 4.7e+003 hr

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